How to determine atomic concentrations combination for battery research?

30 May 2023 0 7K Report

Hello,

I am looking for software that can help me to consider atomic contribution eg. Li0.5Mn0.02V0.1O5 for DFT calculation. I know there is a Supercell program but there is a combination limitation and I can't consider the above example. The supercell program is suitable for specific limit concentrations. Or can anybody share the experience of manual exercise or in any other way?

It will be a great help if anyone can share relevant programs.

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